ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate

C27H22Cl2N2O3S — CID 6518995

IUPACethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\sc2n(c1=O)C(c1ccccc1Cl)C1=C(N=2)/C(=C/c2ccccc2Cl)CCC1
InChIInChI=1S/C27H22Cl2N2O3S/c1-2-34-23(32)15-22-26(33)31-25(18-10-4-6-13-21(18)29)19-11-7-9-17(24(19)30-27(31)35-22)14-16-8-3-5-12-20(16)28/h3-6,8,10,12-15,25H,2,7,9,11H2,1H3/b17-14+,22-15-
InChIKeyCNGVIJUWOYVHNZ-ZXPGUXPCSA-N
MW525.46 g/mol
LogP5.30
Rot. Bonds4

About ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate

ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate (PubChem CID 6518995) has the molecular formula C27H22Cl2N2O3S and a molecular weight of 525.46 g/mol. Its IUPAC name is ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate
PubChem CID6518995
Molecular FormulaC27H22Cl2N2O3S
Molecular Weight525.46 g/mol
Exact Mass524.07
IUPAC Nameethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\sc2n(c1=O)C(c1ccccc1Cl)C1=C(N=2)/C(=C/c2ccccc2Cl)CCC1
InChIInChI=1S/C27H22Cl2N2O3S/c1-2-34-23(32)15-22-26(33)31-25(18-10-4-6-13-21(18)29)19-11-7-9-17(24(19)30-27(31)35-22)14-16-8-3-5-12-20(16)28/h3-6,8,10,12-15,25H,2,7,9,11H2,1H3/b17-14+,22-15-
InChIKeyCNGVIJUWOYVHNZ-ZXPGUXPCSA-N
XLogP5.30
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate with MolForge

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Related Compounds

(2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 6519533
2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 3988809
ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 41029205
ethyl (5R)-5-(2-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445051
ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 41024582
(14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6311615
ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21178697
ethyl 5-(2-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3694025
(2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115305
(2E,9Z)-2-benzylidene-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408833
ethyl (2Z)-2-[(2-chlorophenyl)methylidene]-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6005702
ethyl (2Z)-5-(2-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6530379

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate (CID 6518995) is ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate is CCOC(=O)/C=c1\sc2n(c1=O)C(c1ccccc1Cl)C1=C(N=2)/C(=C/c2ccccc2Cl)CCC1.
What is the InChIKey of ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate?
The InChIKey is CNGVIJUWOYVHNZ-ZXPGUXPCSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3S/c1-2-34-23(32)15-22-26(33)31-25(18-10-4-6-13-21(18)29)19-11-7-9-17(24(19)30-27(31)35-22)14-16-8-3-5-12-20(16)28/h3-6,8,10,12-15,25H,2,7,9,11H2,1H3/b17-14+,22-15-.
What are the key properties of ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate?
ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate has a molecular weight of 525.46 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate is sourced from PubChem (CID 6518995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).